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615-77-0 molecular structure
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1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 147081
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
Cn1ccc(=O)[nH]c1=O
Canonical SMILES:
Cn1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
InChIKey:
XBCXJKGHPABGSD-UHFFFAOYSA-N

Cite this record

CBID:147081 http://www.chembase.cn/molecule-147081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-methyluracil
Synonyms
1-Methyl-2,4(1H,3H)-pyrimidinedione
1-Methyluracil
1-methyl-2,4(1H,3H)-pyrimidinedione
Pseudothymine
NSC 44432
1-Methyluracil
1-methylpyrimidine-2,4(1H,3H)-dione
1-甲基-2,4(1H,3H)-嘧啶二酮
1-甲基尿嘧啶
CAS Number
615-77-0
27942-00-3
MDL Number
MFCD00038666
PubChem SID
162241272
24857675
PubChem CID
12009

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.769241  H Acceptors
H Donor LogD (pH = 5.5) -0.63163805 
LogD (pH = 7.4) -0.6334457  Log P -0.6316149 
Molar Refractivity 30.866 cm3 Polarizability 11.478342 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
236 - 238°C expand Show data source
236-238 °C(lit.) expand Show data source
236-238°C expand Show data source
Hydrophobicity(logP)
-1.2 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 293768 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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